Permalink
Fetching contributors…
Cannot retrieve contributors at this time
349 lines (315 sloc) 39.4 KB
0.94.11 2018-XX-XX
- added two more models for P'(Q) of thin cylindrical objects describing wormlike structure: "Koyama worm" and "freely joined chain of rods"
- Some form factors for polymers like Gaussian chains, star polymers and ring polymers have been moved to the plug-in area.
- As all peak functions are now available as plug-ins the unused old code has been deleted
- The Lorenz-Mie form factors for static light scattering are now made available as plug-in form factors
- SASfit now tries to avoids starting a new fit or simulation before the previous one is finished
- Successfully updated from gsl2.4 to gsl2.5 library.
- The new 2D/3D hard sphere structure factors are now available in the structure factor plug-in folder named "Hard Sphere 2D/3D"
- update to FFTW 3.3.8 worked after disabling threads however on Windows McAfee had to switched off during configure process.
- implemented some thermodynamic self-consistent hard sphere structure factors based on the rational function approximation method
- tried to avoid overflow of sinh-function in the model "Khodolenko-Worm"
- now between thin objects (local planar and local cylindrical approximation) and anisotropic shapes is distinguished.
- started to implement a 2D fit routine, which can fit data of a single detector position
- plug-in folder for azimuthal data
- plug-in folder for deformed or sheared objects
- form factors for partly aligned cylinders and ellipsoids following a Maier-Saupe, Onsager, Heaviside, Gauss, or a Boltzmann orientation distribution
- form factor of a reptating chain after a deformation step
- new plug-in structure factors for 2-dimensional fluids of monodisperse hard spheres, "2D hard disks (Rosenfeld)" and "2D hard disks (Guo)"
0.94.10 2018-03-20
- The form factors "Ellipsoid i" "Ellipsoid ii" "EllipsoidalCoreShell", and "triaxEllShell1" have been disabled and replaced by a series of plug-in functions. Those replacements make use of a faster routine for multidimensional integrals (pcubature). Because of this an optional size distribution became part of the supplied plug-in form factors.
- bug fix of unit conversion via clipboard
- added a plug-in for a random flight structure factor
- bug fix in the algorithm for calculating the resolution parameter in case of averaging neighboring data points
- plug-in implementation of several variants of helices
- plug-in for rectangular parallelepipeds have been extended so that it can have a size distribution of one, two or all three axis. The multiple integration is done by using the pcubature code from Steven G. Johnson
- multi dimensional integration package "cubature" from Steven G. Johnson becomes generally available also in plug-ins (https://github.com/stevengj/cubature)
0.94.9 2017-08-16
- changed scaling of SESANS correlation functions by factor 1/(2pi)^2
- unit conversion for reading ASCII files corrected and extended
- update to FFTW 3.3.6-pl2 did not work, went back to 3.3.5
- updated to gsl 2.4
- bug fix: resolution bar was not plotted properly
- Uncertainties on x and y axis are now plotted symmetrically from x+-Delta_x and y+-Delta_y.
Before they were plotted from x+-0.5*Delta_x and y+-0.5*Delta_y.
0.94.8 2016-12-16
- moved all peak functions into the plug-in area.
- Added the possibility to apply after the summation of all scattering contributions a final operator.
At the moment between three operator can be chosen:
1) Unit operator which does not do anything with the data
2) Taking the Hankel transform 2pi*H[I(Q)] for converting SAS model into a projected correlation function G(delta),
which defines the SESANS signal
3) Applying the operator from 2) and taking the exponential function of it exp(2pi*H[I(Q)]) to get SESANS signal
- For the extension to SESANS also an option for reading SESANS data has been supplied.
The format has been defined by TU Delft and has the default extension *.ses.
- added a model for of a self-fine random density distribution (gDAB) both under non-particular
structures as well as under SESANS as a correlation function.
- added a SESANS correlation function for a generalized Gaussian chain for Flory exponents between nu ϵ (0,1/2)
- updated to FFTW 3.3.5
- updated to sundials 2.7.0
- updated to gsl 2.3
- supplying some alternative integration routines for integrating over the size distribution
- bug fix of sasfit_integrate routine, which caused a crash when called from plug-in functions
- first minimal routine for reading simple ASCII data from ALV-5000 with single correlation function for DLS-analysis
- adding the PLHNC and RMSA closure to the OZ solver
- fixed a bug in the scaling parameter of the Teubner-Strey model
- bug fix in routine for reading data in BerSANS format
0.94.7 2016-04-25
- implementation of another cumulant formula for DLS
- Bug-fix in the unit conversion routine
- implementation of GMRES, Bi-CGStab, TFQMR and Andersen Acceleration
for solving efficiently the Ornstein Zernicke fix-point problem
- bug fix: since version 0.94.4 the new interrupt option suppressed
a proper error reporting to the GUI for undefined input values
- removed some old structure factors,
which were rarely used and theoretically not up to date
- a first version of a plug-in for ordered mesoscopic and nano structures.
The plug-in is providing a part of the structure factors available
in the software package "scatter" from S. Förster.
- plug-in of a radial profile for a sphere resulting in a Porod law both below and above Q^-4
0.94.6 2014-12-14
- improved analysis of confidence intervals of fit parameters:
- click-able correlation coefficients in the matrix highlight associated
pair of fit parameters
- covariance matrix elements are highlighted according to their correlation
coefficient
- highlighting and selection of correlated params improved
0.94.5 2014-10-03
- storing intensity and size distribution in batch processing routine
- changed the width of the error bar, assuming that the supplied error is FWHM
- changed the internal procedure for plotting error bars
- resolution parameter can now also be plotted
- changed the order of plotting the fit results
in "integral structural parameters"
- interruption of batch processing or series analysis implemented
0.94.4 2014-09-03
- a new interrupt button can stop now the intensity evaluation of fitting
procedure after each q-value. Before the whole scattering curve needed to be
calculated.
- progress bar has been added to the GUI
- bug fix in plotting error bars of multiple data sets.
- implementation of another method for thinning out oversampled data sets. The
new methods is performing an averaging of data points depending on a
user-defined maximum allowed q-smearing and a user-defined maximum distance
in intensity in units of the error bar of the data points, i.e. an averaging is
only performed, if the intensities look similar with n-times the intensity
error bars.
- bug fix in GUI if one wants to forget old data and load a new data sets.
0.94.3 2014-07-02
- bug fix in the plug-in for parallel epiped
- spelling errors in the menu interface
- in case of slow convergence the OZ solver can be interrupted now
0.94.2 2014-06-02
- new binding for zoom option, which works better for a mouse with one button
(plot zoom by ctrl+left-mouse btn)
- removed <delete> key binding for scattering contributions
- Added several iteration schemes for finding the fix-point of the OZ equation.
- Added a tab for the total correlation function h(r)
- Added also some root finding algorithms for solving OZ equation.
- resolution parameter from file was not scaled during the change of units for Q
- bug fix in calculation of xi for sq for wormlike structures (PS1 model)
- wrong label for contrast in Teubner-Strey model
- bug fix in SPHERE+R^-a_Nagg form factor in assignment of core volume
- data export format set to scientific notation in the form x.yyyE?zz only
0.94.1 2014-02-05
- added missing parameter label for Hamaker constant in DLVO potential
- Penetrable Sphere Model was not properly assigned.
- added all available plug-in into the distribution binaries
0.94.0, 2014-01-20
- A new interface for solving the Ornstein Zernike equation for different
closure relations and potentials (OZ-solver) has been added. The solutions
of the OZ-solver can be used as a structure factor as a spline function without
the possibility to fit a parameter of the potential at the moment.
- manual has been extended for the ferro-fluid plug-in scattering functions
- orientation of the 2D simulation was rotated by 90deg.
- correction of the manual for Porod's approximation of cylinders.
- minor bug fix for Porod's approximation of long cylinders.
0.93.5, 2013-06-09
- implementation of the form factor and correlation function for spin misalignment
- bug fix for the scattering contribution of the individual chains in the form factors WORM*, ROD*, and DISC*
- bug fix in the form factor MagneticShellCrossTerm
- added some subfolders for form factor plug ins
- bug fix in the calculation of the scattering length density SLD(E) of x-rays
0.93.4, 2013-04-30
- in the menu for confidence interval the non-diagonal elements of
correlation matrix are shown together with the confidence interval for the fitted parameters as diagonal elements.
- added some additional parameters into the fit menu useful to evaluate the goodness of a fit
- new plug-in for "Parallelepiped_abc" of dimension a*b*c to be found under [by plugins|anisotropic obj]
- new plug-in for "generalized Guinier law" to be found under [by plugins|non-particular structures]
- Renamed HMI format into BerSANS format and did some debugging. Now also all masked data points (negative errors) are ignored.
- added key bindings <Home>, <End>, <PgUp>, <PgDn>, <Insert>, <Delete> for going to first|last|next|previous entry or to add and remove an entry
- adding plug-in with a series of form factor for strongly anisotropic structures
with local planar and local cylindrical shapes
- adding a new plug-in form factor for spheres with fuzzy interfaces. The existing form factors
ExpShell, LinShell and LinShell2 have been moved to this plug-in.
- New profiles are FuzzySphere and CoreShellMicrogel.
Also the related functions for calculating the corresponding radial profiles have been added.
- new section in the manual about absolute scale, molecular weight, etc.
- for the form factors "flat cylinder" "long cylinder",
and "Porod cylinder" the limiting case q==0 is now treated properly
- small bug fix in the peak function "Gamma (Area)" for checking validity of parameter
- bug fix of the resolution parameter handling in case it will be read in from a data file
- included under peak function the Maxwell distribution and the generalized Maxwell distribution
- batch fitting
0.93.3, 2011-05-04
- bug fix in the model "Stacked Discs". The structure factor describing the stacking order contained a bug.
- extended plug-in for stroboscopic measurements, especially for TISANE
- plotting: ignore negative y values on log() and sqrt() scales
- included Pcs_homogeneousCyl form factor
- bug fix of ferro fluid plug-in
- added radial averaged form factor in ferro-fluid plug-in
- extended the spline plug-in to be used also as form factors.
In case somebody wants to fit a spline function to e.g. a TEM size distribution,
this function need to be available as a form factor and not only as a size distribution.
- added configuration file 'config.ini' as replacement for deprecated sasfit_init_public.tcl
added switch for disabling 'about' popup at start time via config file
- added checkbox (ascii options) for ignoring zero(0) intensity at the beginning of data
- removed , as data column separator
- added substitution of , => . for data columns (German decimal format to English format)
- added interface function for covariance matrix output
- covariance matrix visualization with parameter highlighting
- added a chapter about particle number densities, volume fraction and absolute intensities in the manual.
- LogNorm_fp size distribution is now plug-in function. The new plug in is not backwards compatible.
The manual explains a bit the difficulties in describing the size distribution in terms of a volume fraction.
- added scrollbars for fit parameter window
0.93.2, 2010-07-06
- bug fix of ferro-fluid plug-in
- added radial averaged form factor
- included radial averaged form factors also for SAW model
- Extended the spline plug-in to be used also as form factors. In case somebody
wants to fit a spline function to a size distribution, this function needs to
be available as a form factor and not only as a size distribution.
- forwarding intermediate linear Guinier approximation results to the plot
window (green curve)
- display of linear Guinier approximation results in ISP text output window
- residuum window updated with linear Guinier approximation residuum
- by default disabled, see checkbox in ISP window
- fixed SLDCalculator in source package (missing data files)
- added KNOWN_BUGS.txt (not complete)
- optical (layout) GUI improvements:
- removed thick margin around text boxes for ISP/analyt results
- added resizeable file list in ISP window
- added resizeable 'merge files' list when loading data files
- added menu->tools->toggle console to show the console,
it is hidden by default now
- added 'OPTIM' parameter to src/CMakeLists.txt for optimized binary generation on
the underlying hardware, use: 'cmake <path> -DOPTIM=TRUE'
- added configuration file 'config.ini' as (working) replacement for deprecated
sasfit_init_public.tcl
- added switch for disabling 'about' popup at start time via config file
- added switch to set the default data directory
- added checkbox (ASCII options) for ignoring zero(0) intensity at the
beginning of data
0.93.1, 2010-05-13
- obsolete print menu entries removed
- fix of textual output bug (constant value 0)
0.93.0, 2010-05-05
- copy&paste-able text output, as well as csv export (semicolon separated) for
- integral structural parameters (ISP) data
- parameters of contributions
- moments of size distribution
- improved/rewritten file selection GUI for ISP series fitting
- new and improved plug-ins, i.e. form factors:
- Kratky Sphere
- JuelichCoreShell (rewritten)
- Langevin
- Pcs_homogeneousCyl
- data is always plotted first, below the calculated lines
- error bars are drawn behind data points
- fixed wrong plotting of very large error bars
- for log-plotting on the y-axis, negative data is ignored
(not plotted, was abs() before)
- fix to prevent the user from loading a SASfit project file as data
- fix in Form-Factor 'Background' (improved numerical stability)
- bug fix for saving parameter files on windows
- fix for saving *.par filenames with spaces
- bug fix in gui when selecting form factor "TwoAttachedSpheres"
- bug fix for "Singular Matrix" error
(may still occur because of other reasons)
- documentation update
0.92.3, 2010-01-02
- implemented three different versions for worm like chains as described
in Macromolecules 1996, 29, 7602-7612. They have been implemented as
structure factors [anisotropic obj|P'(Q):local cylindrical geometry],
so that it can be combined with different cross-section
form factors of local cylindrical objects
[anisotropic obj.|Pcs(Q) for cylindrical obj.].
- new form factor plug-in for a sphere with 3 shells
- new structure factor for a regular cluster up to maximal 5 particle
(tetrahedron like)
- correction of menue entry order for magnetic shell and
superparamagnetic shell
- new plug-in for ferro-fluid particles with a scheme similar to
the one from J.S. Pedersen for Gaussian Chains attached to a spherical particle
- bug fix in mMemberedTwistedRing
- two more default plot: Guinier (rods) and Guinier (sheets)
- bug fix in loglogistic peak
- implementation of asymptotic limits for fractals, which require a
numerical integration. The integration often fails for large q-values
for which an asymptotic solution is available or has been constructed.
- reprogrammed "SquareWell1" structure factor for a squared well potential
- replaced sasfit_qromb function by sasfit_integrate function in the
form factor for the torus. The sasfit_qromb routine did not work for some
unknown reason. This needs to be checked.
- new structure factor for a thin square well potential
- bug fix in BeaucageExpPowLaw2
- Bug fix for setting plot option "Holtzer" in multiple data set tab
- public initialization file for setting the default working directory
by the user to any path
0.92.2, 2009-10-08
- data reduction without data loss, after loading a project file
the data reduction can be reversed
- info message about a guessed error bar is displayed only once
when the ASCII options are changed (not for every file)
- added tooltip for complete filenames in merge window
- color for selected fit region stays at dark gray after loading an old project file
- removed unused help buttons in file open dialogs
- fixed error loop when adding new data to previously loaded project file
- fix for a homedir being e.g. 'U:\' at startup on Windows
- minor correction in the routine to guess the error bar (normalization)
when only two column are supplied
- fix of rare error "form factor param out of range: -1"
0.92.1, 2009-09-13
- fix for GUI problem with two plug-in form factors (contribution updates)
'If there are two plug-in model functions with a different number of
parameters, you can't switch/cycle trough the contributions anymore
(Next, Previous).'
- fix for saving a parameter file (file creation was disabled by accident
in previous version)
0.92.0, 2009-09-08
- data reduction when loading a data file
-> only a subset of data points can be loaded
based on the overall point count or distance between points
- default directory for file selection is the current users home directory now
- documentation update
- fixed doxygen documentation and latex issues
- Holtzer and Debye-Bueche plot style added
- fixed Bessel function evaluation for large values for resolution calculation
- fix for data file selection when error pops up and retry after input format correction
- fixed names of resolution parameter labels
- fixed error when loading default data file with SASfit installed in
directory with spaces (again)
- fixed bug with loading a 'new ..' data set when there were already some loaded
-> data structure maintenance issue
- unified window titles
0.91.1, 2009-07-08
- fixed behavior of 'add' button for multiple data file selection
- fixed multiple data file selection for filenames with spaces
- fixed behavior of 'new' button in merge dialog for single fitting
0.91.0, 2009-07-01
Since the previous version of SASfit (0.90.1, January 2009) there were a lot of changes to primarily improve the quality and portability of the code. Here is only a short summary of the larger changes done (as of July 1st, 2009):
- added detailed documentation on setup and installation of SASfit, as
well as plug-in development (how to add own model functions)
- fixed some bugs in plug-in framework
- added automatic determination of available plug-ins at build time
- enabled static building for plug-ins
- increasing maximum number of model parameter in GUI
- verified build compatibility for MacOS
- Extended and improved Scattering Length Density (SLD) Calculator.
Now the scattering length density for x-ray energies between 1keV and 24.9 keV can be calculated.
- a few new form factor have been included
- generalized Gaussian coil
- generalized Gaussian coil 1
- generalized Gaussian coil 2
- ellCylShell1
- ellCylShell2